Mrv1909 01172022172D          

 40 41  0  0  0  0            999 V2000
   -0.0855    0.5575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995   -0.3134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0855   -0.3134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6064    0.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6995   -0.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0035   -0.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4688   -0.5779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5994   -0.7488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1594    0.7202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3901    0.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1513    2.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2995   -0.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6064   -0.7407    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3023    0.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3861    1.8477    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9409    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6315    1.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5501    2.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5983    1.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6995    0.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4607    0.8222    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3559    2.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3023   -0.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0035   -1.6116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4773    1.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6942    0.5534    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9983    0.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3076    0.5453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2942    2.2791    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7507    3.6059    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0976    2.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7507    2.1164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7507    0.1140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3076   -2.0430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333    1.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3117   -2.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0895   -1.1802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9576   -2.4165    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.9224   -2.3505    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7 13  1  0  0  0  0
  8  6  1  0  0  0  0
  3  9  1  6  0  0  0
 10 11  2  0  0  0  0
 11 27  1  0  0  0  0
 12 16  1  0  0  0  0
 13  9  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  2  0  0  0  0
 16 11  1  0  0  0  0
 17  8  2  0  0  0  0
 18 10  1  0  0  0  0
 19 12  1  0  0  0  0
 20  5  1  0  0  0  0
 21  6  2  0  0  0  0
 22 21  1  0  0  0  0
 23 19  1  0  0  0  0
 24 14  1  0  0  0  0
 25  7  2  0  0  0  0
 26  2  2  0  0  0  0
 27 28  1  0  0  0  0
 28 15  1  0  0  0  0
 29 13  2  0  0  0  0
 30 20  1  0  0  0  0
 31 23  1  0  0  0  0
 32 20  2  0  0  0  0
 33 23  2  0  0  0  0
 34 17  1  0  0  0  0
 35 25  1  0  0  0  0
 36 18  1  0  0  0  0
 37 35  1  0  0  0  0
  4 38  1  1  0  0  0
  2  3  1  0  0  0  0
 24 15  1  0  0  0  0
 18 12  2  0  0  0  0
 22 17  1  0  0  0  0
M  CHG  4  30  -1  31  -1  39   1  40   1
M  END
> <DATABASE_ID>
DBSALT002923

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[Na+].[H][C@]12SCC(CSC3=NC(C)=C(CC([O-])=O)S3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H20N6O7S4.2Na/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9;;/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32);;/q;2*+1/p-2/b25-12-;;/t13-,17-;;/m1../s1

> <INCHI_KEY>
WBOBLQIRACJNPA-AEKYOGSZSA-L

> <FORMULA>
C20H18N6Na2O7S4

> <MOLECULAR_WEIGHT>
628.62

> <EXACT_MASS>
627.9915202

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9751777803392272

> <JCHEM_AVERAGE_POLARIZABILITY>
54.21215337774137

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium (6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-({[5-(carboxylatomethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl}methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
0.24040378778453186

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.205935426635165

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.683383410719549

> <JCHEM_PKA_STRONGEST_BASIC>
3.44944209892442

> <JCHEM_POLAR_SURFACE_AREA>
203.06

> <JCHEM_REFRACTIVITY>
158.60069999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefodizime sodium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002923

> <NAME>
Cefodizime sodium

> <DRUG_DRUGBANK_ID>
DB13470

> <DRUG_NAME>
Cefodizime

> <CAS_NUMBER>
86329-79-5

> <UNII>
HC1T51593A

$$$$